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	hartrees
Energy at 0K	-703.095922
Energy at 298.15K	-703.103512
Nuclear repulsion energy	343.439348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3066	9.85
2	A	3089	3045	10.44
3	A	3084	3040	13.55
4	A	3041	2998	24.99
5	A	2999	2956	27.81
6	A	2960	2918	60.19
7	A	1486	1465	16.26
8	A	1484	1462	6.95
9	A	1466	1445	5.74
10	A	1462	1441	8.48
11	A	1432	1411	2.50
12	A	1418	1398	1.07
13	A	1165	1148	103.07
14	A	1150	1134	2.12
15	A	1147	1131	5.79
16	A	1142	1126	3.00
17	A	1132	1116	5.20
18	A	1010	996	110.82
19	A	970	956	150.32
20	A	680	670	86.57
21	A	614	605	196.22
22	A	525	517	13.37
23	A	427	421	2.59
24	A	344	339	5.02
25	A	266	262	4.79
26	A	209	206	6.49
27	A	146	144	3.27
28	A	125	123	2.44
29	A	93	92	3.80
30	A	50	49	3.52

Atom	x (Å)	y (Å)	z (Å)
S1	-0.015	0.620	-0.499
O2	-0.071	1.387	0.778
O3	-0.916	-0.824	-0.251
O4	1.436	-0.199	-0.634
C5	-2.239	-0.582	0.258
C6	1.934	-0.806	0.585
H7	-2.674	-1.578	0.430
H8	2.987	-1.043	0.378
H9	-2.210	-0.023	1.209
H10	-2.867	-0.037	-0.473
H11	1.866	-0.098	1.428
H12	1.369	-1.724	0.812

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4903	1.7199	1.6715	2.6389	2.6472	3.5728	3.5422	2.8543	2.9271	2.7861	3.0209
O2	1.4903		2.5812	2.6038	2.9745	2.9778	3.9610	3.9265	2.5978	3.3781	2.5254	3.4280
O3	1.7199	2.5812		2.4634	1.4388	2.9702	2.0312	3.9594	2.1098	2.1163	3.3288	2.6758
O4	1.6715	2.6038	2.4634		3.8014	1.4507	4.4645	2.0357	4.0895	4.3095	2.1087	2.1029
C5	2.6389	2.9745	1.4388	3.8014		4.1923	1.1005	5.2482	1.1034	1.1073	4.2955	3.8251
C6	2.6472	2.9778	2.9702	1.4507	4.1923		4.6755	1.0991	4.2639	4.9767	1.1026	1.1013
H7	3.5728	3.9610	2.0312	4.4645	1.1005	4.6755		5.6873	1.8004	1.7964	4.8782	4.0643
H8	3.5422	3.9265	3.9594	2.0357	5.2482	1.0991	5.6873		5.3617	6.0012	1.8035	1.8084
H9	2.8543	2.5978	2.1098	4.0895	1.1034	4.2639	1.8004	5.3617		1.8055	4.0825	3.9831
H10	2.9271	3.3781	2.1163	4.3095	1.1073	4.9767	1.7964	6.0012	1.8055		5.1007	4.7376
H11	2.7861	2.5254	3.3288	2.1087	4.2955	1.1026	4.8782	1.8035	4.0825	5.1007		1.8077
H12	3.0209	3.4280	2.6758	2.1029	3.8251	1.1013	4.0643	1.8084	3.9831	4.7376	1.8077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	113.021	S1	O4	C6	115.781
O2	S1	O3	106.820	O2	S1	O4	110.744
O3	S1	O4	93.156	O3	C5	H7	105.462
O3	C5	H9	111.496	O3	C5	H10	111.785
O4	C6	H8	105.117	O4	C6	H11	110.613
O4	C6	H12	110.232	H7	C5	H9	109.553
H7	C5	H10	108.916	H8	C6	H11	110.001
H8	C6	H12	110.550	H9	C5	H10	109.515
H11	C6	H12	110.222

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)

using model chemistry: PBEPBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.980
2	O	-0.513
3	O	-0.510
4	O	-0.469
5	C	-0.294
6	C	-0.299
7	H	0.186
8	H	0.188
9	H	0.187
10	H	0.164
11	H	0.191
12	H	0.188

	x	y	z	Total
	-0.633	-1.278	0.409	1.484
CHELPG
AIM
ESP

	x	y	z
x	9.498	-0.054	0.062
y	-0.054	7.218	0.078
z	0.062	0.078	6.152

<r²>	195.345
(<r²>)^1/2	13.977

All results from a given calculation for C2H6O3S (Sulfurous acid, dimethyl ester)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)